3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid

C27H31ClF3N5O4 — CID 68591548

About 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid

3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid (PubChem CID 68591548) has the molecular formula C27H31ClF3N5O4 and a molecular weight of 582.02 g/mol. Its IUPAC name is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid
• PubChem CID: 68591548
• Molecular Formula: C27H31ClF3N5O4
• Molecular Weight: 582.02 g/mol
• Exact Mass: 581.20
• IUPAC Name: 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid
• SMILES: CCC(c1cc(Cl)c(N)c(C(F)(F)F)c1)C(NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C(=O)O
• InChI: InChI=1S/C27H31ClF3N5O4/c1-2-18(16-13-19(27(29,30)31)22(32)20(28)14-16)23(24(37)38)34-25(39)35-10-8-17(9-11-35)36-12-7-15-5-3-4-6-21(15)33-26(36)40/h3-6,13-14,17-18,23H,2,7-12,32H2,1H3,(H,33,40)(H,34,39)(H,37,38)
• InChIKey: XBGBEZDBCFXRDS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 128.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.02
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid?

The IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid (CID 68591548) is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid?

The canonical SMILES for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid is CCC(c1cc(Cl)c(N)c(C(F)(F)F)c1)C(NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C(=O)O.

What is the InChIKey of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid?

The InChIKey is XBGBEZDBCFXRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N5O4/c1-2-18(16-13-19(27(29,30)31)22(32)20(28)14-16)23(24(37)38)34-25(39)35-10-8-17(9-11-35)36-12-7-15-5-3-4-6-21(15)33-26(36)40/h3-6,13-14,17-18,23H,2,7-12,32H2,1H3,(H,33,40)(H,34,39)(H,37,38).

What are the key properties of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid?

3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid has a molecular weight of 582.02 g/mol, XLogP of 5.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 68591548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).